N-benzyl-4-(2,3-dimethylphenyl)piperazine-1-sulfonamide

• ChemBase编号: 859973
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: S(=O)(=O)(N1CCN(c2c(c(ccc2)C)C)CC1)NCc1ccccc1
• Canonical SMILES: Cc1c(C)cccc1N1CCN(CC1)S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C19H25N3O2S/c1-16-7-6-10-19(17(16)2)21-11-13-22(14-12-21)25(23,24)20-15-18-8-4-3-5-9-18/h3-10,20H,11-15H2,1-2H3
• InChIKey: CBQVKKVRFKSVAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-4-(2,3-dimethylphenyl)piperazine-1-sulfonamide
• IUPAC传统名: N-benzyl-4-(2,3-dimethylphenyl)piperazine-1-sulfonamide
• 别名: N-benzyl-4-(2,3-dimethylphenyl)piperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.98357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.168344
• LogD (pH = 7.4): 3.1691678
• Log P: 3.16928
• 摩尔折射率: 102.7753 cm^3
• 极化性: 39.90268 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.96
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3